FMO DATABASE

FMODB ID: 975N2

Calculation Name: 1AIL-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AIL

Chain ID: A

ChEMBL ID:

UniProt ID: P03495

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	70
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-412695.430048
FMO2-HF: Nuclear repulsion	384885.982635
FMO2-HF: Total energy	-27809.447413
FMO2-MP2: Total energy	-27890.844293

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
48.252	53.064	5.944	-2.482	-8.274	-0.02

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.916

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	SER	0	0.036	0.010	3.556	5.016	6.538	-0.010	-0.566	-0.946	-0.001
5	A	5	THR	0	-0.010	0.019	3.361	3.842	4.355	0.021	-0.085	-0.449	0.000
6	A	6	VAL	0	-0.009	-0.005	2.655	2.818	3.405	1.569	-0.405	-1.752	-0.001
7	A	7	SER	0	0.051	0.017	5.090	2.419	2.475	-0.001	-0.012	-0.043	0.000
50	A	50	LEU	0	-0.049	-0.028	2.319	-6.431	-5.168	2.430	-0.773	-2.919	-0.004
51	A	51	GLY	0	0.024	0.027	2.454	-6.405	-6.187	1.840	-0.499	-1.559	-0.015
52	A	52	LEU	0	-0.057	-0.020	3.836	1.229	1.882	0.095	-0.142	-0.606	0.001
4	A	4	ASN	0	0.072	0.026	5.822	1.256	1.256	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.015	-0.019	8.217	2.982	2.982	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.001	0.005	7.394	1.717	1.717	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.009	0.004	8.595	1.766	1.766	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.029	0.016	10.926	1.461	1.461	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.782	-0.873	12.497	-18.953	-18.953	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.073	-0.029	11.591	1.052	1.052	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.016	0.017	14.504	1.096	1.096	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.025	0.006	16.986	0.909	0.909	0.000	0.000	0.000	0.000
16	A	16	TRP	0	-0.067	-0.041	17.550	0.742	0.742	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.028	0.008	18.739	0.558	0.558	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.011	0.005	20.615	0.602	0.602	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.804	0.882	19.639	13.847	13.847	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.801	0.875	23.007	10.934	10.934	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.021	0.007	24.087	0.696	0.696	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.023	-0.007	26.781	0.342	0.342	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.050	-0.032	27.454	0.282	0.282	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.815	-0.883	28.022	-9.864	-9.864	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.059	-0.022	30.604	0.216	0.216	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.939	-0.962	32.929	-7.670	-7.670	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.027	-0.010	32.110	0.134	0.134	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.051	-0.012	30.661	-0.146	-0.146	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.800	-0.906	31.407	-9.152	-9.152	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.043	0.008	31.183	-0.288	-0.288	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.000	-0.015	29.799	-0.321	-0.321	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.032	-0.013	26.334	-0.525	-0.525	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.042	0.021	26.371	-0.469	-0.469	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.835	-0.892	26.390	-11.055	-11.055	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.968	0.981	23.348	10.331	10.331	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.012	0.020	22.036	-0.649	-0.649	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.913	0.951	21.521	9.656	9.656	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.889	0.930	21.027	11.059	11.059	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.755	-0.859	17.786	-15.109	-15.109	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.017	0.024	16.460	-0.605	-0.605	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.817	0.895	16.275	12.299	12.299	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.026	0.021	14.555	-1.200	-1.200	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.000	-0.002	12.069	-1.519	-1.519	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.952	0.973	11.279	14.699	14.699	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.035	0.026	11.359	-0.638	-0.638	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.828	0.900	8.208	21.826	21.826	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.035	0.008	6.598	-2.624	-2.624	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.041	-0.021	6.901	-1.891	-1.891	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.022	-0.026	5.817	-0.606	-0.606	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.022	0.002	6.266	2.083	2.083	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.064	0.016	9.990	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.902	-0.924	12.226	-14.229	-14.229	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.004	-0.010	11.373	0.325	0.325	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.003	-0.007	9.712	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.029	-0.006	11.404	0.156	0.156	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.021	-0.025	15.046	0.614	0.614	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.009	0.008	11.589	0.462	0.462	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.036	0.004	13.789	0.052	0.052	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.877	0.963	14.734	13.759	13.759	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.051	0.026	16.379	-0.292	-0.292	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.081	-0.021	11.768	0.088	0.088	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.030	0.007	16.363	0.356	0.356	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.907	-0.969	19.191	-11.973	-11.973	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.832	0.906	16.381	16.319	16.319	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.037	-0.013	17.392	0.137	0.137	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.063	-0.029	21.781	0.338	0.338	0.000	0.000	0.000	0.000
70	A	70	LYS	0	0.019	0.034	24.882	0.505	0.505	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)